dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate

C19H15ClN2O4 — CID 168646749

IUPACdimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3cc(Cl)cnc23)C=CC=C1
InChIInChI=1S/C19H15ClN2O4/c1-25-18(23)14-7-3-4-9-22(17(14)19(24)26-2)15-8-5-6-12-10-13(20)11-21-16(12)15/h3-11H,1-2H3
InChIKeyQBWAPLZCVNRPOU-UHFFFAOYSA-N
MW370.79 g/mol
LogP3.38
Rot. Bonds3

About dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate

dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate (PubChem CID 168646749) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
PubChem CID168646749
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Namedimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3cc(Cl)cnc23)C=CC=C1
InChIInChI=1S/C19H15ClN2O4/c1-25-18(23)14-7-3-4-9-22(17(14)19(24)26-2)15-8-5-6-12-10-13(20)11-21-16(12)15/h3-11H,1-2H3
InChIKeyQBWAPLZCVNRPOU-UHFFFAOYSA-N
XLogP3.38
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
CID 168650107
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
CID 168647965
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate (CID 168646749) is dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3cc(Cl)cnc23)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate?
The InChIKey is QBWAPLZCVNRPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-25-18(23)14-7-3-4-9-22(17(14)19(24)26-2)15-8-5-6-12-10-13(20)11-21-16(12)15/h3-11H,1-2H3.
What are the key properties of dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate has a molecular weight of 370.79 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).